methyl 6-({4-[methyl(phenyl)amino]phenyl}methyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 610753
• 分子式: C24H27N3O4S2
• 平均质量: 485.61888
• 单一同位素质量: 485.14429836
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C24H27N3O4S2/c1-25-33(29,30)24-22(23(28)31-3)20-13-14-27(16-21(20)32-24)15-17-9-11-19(12-10-17)26(2)18-7-5-4-6-8-18/h4-12,25H,13-16H2,1-3H3
• InChIKey: SNHFIMGGYSIGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({4-[methyl(phenyl)amino]phenyl}methyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({4-[methyl(phenyl)amino]phenyl}methyl)-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(methylamino)sulfonyl]-6-{4-[methyl(phenyl)amino]benzyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.730389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6718168
• LogD (pH = 7.4): 4.092763
• Log P: 4.1508765
• 摩尔折射率: 131.0355 cm^3
• 极化性: 50.823074 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6